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At least 1,099 records · Page 61

Accelerating Multivariate Functional Approximation Computation with Domain Decomposition Techniques⋆

Modeling large datasets through Multivariate Functional Approximations (MFA) provide an elegant way to handle many visualization and scientific analysis workflows. The process necessitates scalable data partitioning methods to compute MFA representations efficiently without compromising the accuracy or continuity of the reconstructed solution. We propose a domain -decomposed method for computing the MFA with B -spline bases, which reduces the total work per task and uses a restricted Additive Schwarz (RAS) method to converge the control point data degrees -of -freedom along subdomain boundaries. We provide an in-depth analysis of the parallel approach with domain decomposition solvers, aiming to minimize local subdomain error residuals and recover high -order continuity at subdomain interfaces with appropriate choices of knot overlaps. The communication cost, determined by the overlap regions in the RAS implementation, is optimized to recover the numerical error profile of the single subdomain case. Our proposed method stands in contrast to previous methods, which typically only recover either C 0 or at best C 1 continuity for arbitrary B -spline degree expansions, or those that require post -processing to blend discontinuities in the reconstructed data. We demonstrate the effectiveness of our approach using analytical and real -world datasets in 1D, 2D, and 3D through both strong and weak scaling studies. The performance results indicate that the overall cost of computing the approximation is directly proportional to the underlying nearest -neighbor communication implementation, and is only weakly dependent on the overlap region size that determines the size of the messages. This finding underscores the efficiency and scalability of our proposed method, making it a promising solution for handling large datasets in scientific workflows.

additive Schwarz solvers↗

Proposed crystal structure of carbadox, C 11 H 10 N 4 O 4

A model for the crystal structure of carbadox has been generated and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Carbadox crystallizes in space groupP2 1 (#4) witha= 13.8155(3),b= 21.4662(1),c= 16.3297(3) Å,β= 110.0931(7)°,V= 4548.10(3) Å 3 , andZ= 16. The crystal structure is characterized by approximately parallel stacking of the eight independent carbadox molecules parallel to thebc-plane. There are two different molecular configurations of the eight carbadox molecules; five are in the lower-energy configuration and three are in a ~10% higher-energy configuration. This arrangement likely achieves the lowest-energy crystalline packing via hydrogen bonding. Hydrogen bonds link the molecules both within and between the planes. Each of the amino groups forms a N–H⋯O hydrogen bond to an oxygen atom of the 1,4-dioxidoquinoxaline ring system of another molecule. The result is four pairs of hydrogen-bonded molecules, which form rings with graph setR2,2(14). Variation in specimen preparation can affect the preferred orientation of particles considerably. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Materials Science↗

Coordination of two redundant robots

A solution is presented for the optimal force distributions of two redundant coordinating robots. Two robots whose end-effectors firmly grasp a common inertial load form a closed-chain structure, and thus the robots must observe a set of constraint conditions on (1) the end-effector positions, orientations, linear and angular velocities and (2) the forces and torques inserted onto the end-effectors by the load. To achieve the maximum load capability, the optimal force distribution under the known posture is developed. If the robots are redundant, joint solutions may be obtained if some optimization criterion such as manipulability is imposed. The singularity, manipulability, and force ellipsoids are investigated in terms of the two manipulator Jacobian matrices. The manipulability is shown to correspond to the cascade structure, while the force ellipsoid corresponds to the parallel structure in terms of the manipulator Jacobian matrices.

Tao, Jian M.↗

Discrete approximations to optimal trajectories using direct transcription and nonlinear programming

A recently developed method for solving optimal trajectory problems uses a piecewise-polynomial representation of the state and control variables, enforces the equations of motion via a collocation procedure, and thus approximates the original calculus-of-variations problem with a nonlinear-programming problem, which is solved numerically. This paper identifies this method as a direct transcription method and proceeds to investigate the relationship between the original optimal-control problem and the nonlinear-programming problem. The discretized adjoint equation of the collocation method is found to have deficient accuracy, and an alternate scheme which discretizes the equations of motion using an explicit Runge-Kutta parallel-shooting approach is developed. Both methods are applied to finite-thrust spacecraft trajectory problems, including a low-thrust escape spiral, a three-burn rendezvous, and a low-thrust transfer to the moon.

Enright, Paul J.↗

Parallel algorithms for simulating continuous time Markov chains

We have previously shown that the mathematical technique of uniformization can serve as the basis of synchronization for the parallel simulation of continuous-time Markov chains. This paper reviews the basic method and compares five different methods based on uniformization, evaluating their strengths and weaknesses as a function of problem characteristics. The methods vary in their use of optimism, logical aggregation, communication management, and adaptivity. Performance evaluation is conducted on the Intel Touchstone Delta multiprocessor, using up to 256 processors.

Nicol, David M.↗

Methods and Apparatuses for Signaling with Geometric Constellations in a Raleigh Fading Channel

Communication systems are described that use signal constellations, which have unequally spaced (i.e., `geometrically` shaped) points. In many embodiments, the communication systems use specific geometric constellations that are capacity optimized at a specific SNR (signal to noise ratio). In addition, ranges within which the constellation points of a capacity optimized constellation can be perturbed and are still likely to achieve a given percentage of the optimal capacity increase compared to a constellation that maximizes d (sub min) (i.e. minimum distance between constellations) are also described. Capacity measures that are used in the selection of the location of constellation points include, but are not limited to, parallel decode (PD) capacity and joint capacity.

Barsoum, Maged F.↗

Developer Tools for Evaluating Multi-Objective Algorithms

Multi-objective algorithms for scheduling offer many advantages over the more conventional single objective approach. By keeping user objectives separate instead of combined, more information is available to the end user to make trade-offs between competing objectives. Unlike single objective algorithms, which produce a single solution, multi-objective algorithms produce a set of solutions, called a Pareto surface, where no solution is strictly dominated by another solution for all objectives. From the end-user perspective a Pareto-surface provides a tool for reasoning about trade-offs between competing objectives. From the perspective of a software developer multi-objective algorithms provide an additional challenge. How can you tell if one multi-objective algorithm is better than another? This paper presents formal and visual tools for evaluating multi-objective algorithms and shows how the developer process of selecting an algorithm parallels the end-user process of selecting a solution for execution out of the Pareto-Surface.

multi-objective optimization↗

Design optimization of semiconductor piezoresistors with Schottky diode contacts

A modeling theory is developed to predict the performance of piezoresistors which incorporate Schottky diode electrical contacts. This new theory allows the design of high performance gauges which can be fabricated using NonLithographically-Based Microfabrication (NLBM) techniques. These semiconductor piezoresistors can be designed in customizable sizes and fabricated in parallel in order to integrate position sensing into MEMS flexural positioners. Customizable nanopositioning platforms will enable advances in a range of nano-scale fabrication and metrology applications. A semiconductor piezoresistor with Schottky diode contacts was fabricated and attached to a titanium flexure. This device is shown to match predicted electrical performance within about 8% and to show a gauge factor of 116, within 2% of the predicted value. Performance limits for Schottky diode semiconductor piezoresistors are identified to be about 127dB full noise dynamic range for a quarter bridge over a 10kHz sensor bandwidth on a 600µm width titanium flexure, making them ideal for sensing on meso-/micro-scale flexural positioners. Methods of reaching these performance bound are suggested and their impact on the sensor dynamic range are studied.

42 ENGINEERING↗

An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2–25

We assess the performance of 7 pairwise additive (TIP3P, TIP4P, TIP4P-ice, TIP5P, OPC, SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM, WHBB, MB-pol, MB-UCB) in reproducing high-level ab initio benchmark values, CCSD(T) or MP2 at the complete basis set (CBS) limit for the binding energy and the many-body expansion (MBE) of water clusters n = 2–11, 16–17, 20, 25. By including a large range of cluster sizes having dissimilar hydrogen bonding networks, we obtain an understanding of how these potentials perform for different hydrogen bonding arrangements that are mostly outside of their parameterization range. While it is appropriate to compare the results of ab initio based many-body potentials directly to the electronic binding energies (D e 's), the pairwise additive ones are compared to the enthalpies at T = 298 K, ΔH(298 K), as the latter class of force fields are parametrized to reproduce enthalpies (implicitly accounting for zero-point energy corrections) rather than binding energies. We find that all pairwise additive potentials considered overestimate the reference ΔH values for the n = 2–25 clusters by >13%. For the water dimer (n = 2) in particular, the errors are in the range 83–119% for the pairwise additive potentials studied since these are based on an effective rather than the true 2-body interaction specifically designed as a means of partially accounting for the missing many-body terms. This stronger 2-body interaction is achieved by an enhanced monomer dipole moment that mimics its increase from the gas phase monomer to the condensed phase value. Indeed, for cluster sizes n ≥ 4 the percent deviations become slightly smaller (albeit all exceeding 13%). In contrast, we find that the many-body potentials perform more accurately in reproducing the electronic binding energies (D e 's) throughout the entire cluster range (n = 2–25), all reproducing the ab initio benchmark binding energies within ±7% of the respective CBS values. We further assess the ability of a subset of the many-body potentials (MB-UCB, q-AQUA, MB-pol, and TTM2.1-F) to also reproduce the magnitude of the ab initio many-body energy terms for water cluster sizes n = 7, 10, 16 and 17. The potentials show an overall good agreement with the available benchmark values. However, we identify characteristic differences upon comparing the many-body terms at both the ab initio-optimized geometries and the respective potential-optimized geometries to the reference ab initio values. Additionally, by applying this analysis to a wide range of cluster sizes, trends in the MBE of the potentials with increasing cluster size can be identified. Finally, in an attempt to draw a parallel between the pairwise additive and many-body potentials, we report the analysis of the individual molecular dipole moments for water clusters with 1 to ~4 solvation shells with the TTM2.1-F potential. We find that the internally solvated water molecules have in general a larger molecular dipole moment ranging from 2.6–3.0 D. This justifies the use of an enhanced, with respect to the gas-phase value, molecular dipole moment for the pairwise additive potentials, which is intended to fold in the many body terms into an effective (enhanced) pairwise interaction through the choice of the charges. These results have important implications for the development of future generations of efficient, transferable, and highly accurate classical interaction potentials in both the pairwise additive and many-body categories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interactive Web Application for Traffic Simulation Data Management and Visualization

As traffic simulation software becomes more effective for realistically simulating and analyzing traffic dynamics and vehicle interactions on the mesoscopic and microscopic level, the management, dissemination, and collaborative visualization of traffic simulation results produced by individual transportation planners presents a significant challenge. Existing online content management systems have a very limited capability in allowing users to query specific traffic simulation scenarios and geospatially visualize simulation results through shareable and interactive web interfaces. This paper presents a web-based application for promoting the archiving, sharing, and visualization of large-scale traffic simulation outputs. The application is developed to enhance cyber-physical controls, communications, and public education for collaborative transportation planning. Unique features of the web application include: (a) allowing users to upload their new traffic simulation scenarios (parameters and outputs), as well as search existing scenarios using easily accessible interfaces; (b) optimizing simulation output files with heterogeneous data formats and projected coordinate systems for web-based storage and management using a scalable and searchable data/metadata standard; (c) standardizing user-uploaded simulation outputs using web interfaces and data processing libraries with parallel computing capacity; and (d) providing shareable web visual interfaces for visualizing the traffic flow and signal information stored in simulation outputs (e.g., regional traffic patterns and individual vehicle interactions) and visually comparing multiple simulation outputs both spatially and temporally. Furthermore, the paper presents the conceptual design and implementation of this application, and demonstrates the application’s performance for sharing, comparing, and visualizing simulation outputs from VISSIM and SUMO, two commonly used traffic simulation software programs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Magnetic Field Penetration Technique to Study High Field Shielding of Multilayered Superconductors

The SIS structure which consists of alternative thin layers of superconductors and insulators on a bulk niobium has been proposed to shield niobium cavity surface from high magnetic field and hence increase the accelerating gradient. The study of the behavior of multilayer super-conductors in an external magnetic field is essential to optimize their SRF performance. In this work we report the development of a simple and efficient technique to measure penetration of magnetic field into bulk, thin film and multilayer superconductors. Experimental setup contains a small superconducting solenoid which can produce a parallel surface magnetic field up to 0.5 T and Hall probes to detect penetrated magnetic field across the superconducting sample. This system was calibrated and used to study the effect of niobium sample thickness on the field of full magnetic flux penetration. We determined the optimum thickness of the niobium substrate to fabricate the multilayer structure for the measurements in our setup. This technique was used to measure penetration fields of Nb₃Sn thin films and Nb₃Sn/Al₂O₃ multi-layers deposited on Al₂O₃ wafers.

Senevirathne, I. H.↗

PETSc/TAO Users Manual Revision 3.22

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

PETSc/TAO Users Manual Revision 3.23

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

PETSc/TAO Users Manual Revision 3.24

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

PETSc/TAO Users Manual Revision 3.25

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Assessing the technical aspects of ocean-alkalinity-enhancement approaches

Ocean alkalinity enhancement (OAE) is an emerging strategy that aims to mitigate climate change by increasing the alkalinity of seawater. This approach involves increasing the alkalinity of the ocean to enhance its capacity to absorb and store carbon dioxide (CO 2 ) from the atmosphere. This chapter presents an overview of the technical aspects associated with the full range of OAE methods being pursued and discusses implications for undertaking research on these approaches. Various methods have been developed to implement OAE, including the direct injection of alkaline liquid into the surface ocean; dispersal of alkaline particles from ships, platforms, or pipes; the addition of minerals to coastal environments; and the electrochemical removal of acid from seawater. Each method has its advantages and challenges, such as scalability, cost effectiveness, and potential environmental impacts. The choice of technique may depend on factors such as regional oceanographic conditions, alkalinity source availability, and engineering feasibility. This chapter considers electrochemical methods, the accelerated weathering of limestone, ocean liming, the creation of hydrated carbonates, and the addition of minerals to coastal environments. In each case, the technical aspects of the technologies are considered, and implications for best-practice research are drawn. The environmental and social impacts of OAE will likely depend on the specific technology and the local context in which it is deployed. Therefore, it is essential that the technical feasibility of OAE is undertaken in parallel with, and informed by, wider impact assessments. While OAE shows promise as a potential climate change mitigation strategy, it is essential to acknowledge its limitations and uncertainties. Further research and development are needed to understand the long-term effects, optimize techniques, and address potential unintended consequences. OAE should be viewed as complementary to extensive emission reductions, and its feasibility may be improved if it is operated using energy and supply chains with minimal CO 2 emissions.

54 ENVIRONMENTAL SCIENCES↗

Evaluating the performance of multicomputer configurations

Steps to optimize the performance of a multicomputer system (MCS) are discussed. Three aspects are emphasized: (1) the interconnection scheme that ties all the processors together, (2) the scheduling and mapping of the algorithm on the architecture, and (3) the mechanism for detecting parallelism and partitioning the algorithm into modules which achieve computational speedup when run on an MCS. Mapping and scheduling issues are addressed, and an application example is given.

Agrawal, D. P.↗

Structural synthesis: Precursor and catalyst

More than twenty five years have elapsed since it was recognized that a rather general class of structural design optimization tasks could be properly posed as an inequality constrained minimization problem. It is suggested that, independent of primary discipline area, it will be useful to think about: (1) posing design problems in terms of an objective function and inequality constraints; (2) generating design oriented approximate analysis methods (giving special attention to behavior sensitivity analysis); (3) distinguishing between decisions that lead to an analysis model and those that lead to a design model; (4) finding ways to generate a sequence of approximate design optimization problems that capture the essential characteristics of the primary problem, while still having an explicit algebraic form that is matched to one or more of the established optimization algorithms; (5) examining the potential of optimum design sensitivity analysis to facilitate quantitative trade-off studies as well as participation in multilevel design activities. It should be kept in mind that multilevel methods are inherently well suited to a parallel mode of operation in computer terms or to a division of labor between task groups in organizational terms. Based on structural experience with multilevel methods general guidelines are suggested.

Schmit, L. A.↗